Journal of Physical Chemistry & Biophysics
Open Access

Experimental and computational studies on the ground state of an isolated Fe(ii) Phthalocyanine

5^th International Conference on Physical and Theoretical Chemistry

October 11- 13, 2018 | Edinburgh, Scotland

Dana Nachtigallova

Institute of Organic Chemistry and Biochemistry – CAS, Czech Republic
Palacky University, Czech Republic

Scientific Tracks Abstracts: J Phys Chem Biophys

Abstract :

The electronic ground-state of the isolated Iron(II)Phthalocyanine (FePc) molecule is unknown. Previous experimental studies assigned the triplet as ground-state of FePc but they were performed either in gas phase at high temperature or in crystalline state. Using multi-reference CASPT2 and DMRG calculations we have shown that isolated FePc exhibits a quintet ground-state. This was further supported by Mӧssbauer spectroscopy and magnetic measurements of FePc in frozen non-polar chlorobenzene solvent which mimic the isolated condition of FePc. Recent Publications 1. Lischka H, Nachtigallova D, Aquino AJA, Szalay PG, Plasser F, Machado FBC, Barbatti M (2018) Multireference Approaches for Excited States of Molecules. Chem. Rev. 118, 7293-7361. 2. de la Torre B, Svec M, Hapala P, Redondo J, Krejci O, Lo R, Manna D, Sarmah A, Nachtigallova D, Tucek J, Blonski P, Otyepka M, Zboril R, Hobza P, Jelinek P (2018) Non-covalent control of spin-state in metal-organic complex by positioning on N-doped graphene. Nat. Comm. 9, Article Number: 2831. 3. Kleinermanns K, Nachtigallova D, de Vries M (2013) Excited state dynamics of DNA bases. Int. Rev. Phys. Chem. 32, 308-342. 4. Nachtigallová D, Antalik A, Rabindranath L, Sedlák R, Manna D, Tuček J, Ugolotti J, Veis L, Legeza O, Pittner J, Zbo�?il R, Hobza P (2018) An Isolated Molecule of Iron(II) Phthalocyanine Exhibits Quintet Ground-State: A Nexus between Theory and Experiment. Chem. Eur. J. 10.1002/chem.201804158. 5. Sedlak R, Eyrilmez SM, Hobza P, Nachtigallova D (2018) The role of the sigma-holes in stability of non-bonded chalcogenide ... benzene interactions: the ground and excited states Phys. Chem. Chem. Phys. 20, 299-306.

Biography :

Dana Nachtigallová works as a senior researcher at the Institute of Organic Chemistry and Biochemistry of the CAS: Her current research interests focus on description of excited states of extended aromatic hydrocarbons and metallo-organic complex, simulations of nonadiabatic photodynamical processes, and modelling of noncovalent interactions of the excited state associates.

E-mail: dana.nachtigallova@uochb.cas.cz